Related papers: Computational screening of magnetocaloric alloys
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
Molecular self-assembly will not become a routine method for building nanomaterials unless our ability to predict the outcome of this process is dramatically improved. Even then, reliable strategies for realizing molecular assemblies with…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome AT6X6 family. Our screening confirms the stability of many…
Electron microscopy techniques are instrumental in the characterization of energy storage materials, with atomic resolution images providing the detailed structural features that are needed to understand their properties. Atomically…
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…
Recent advances in scanning transmission electron and scanning probe microscopies have opened exciting opportunities in probing the materials structural parameters and various functional properties in real space with angstrom-level…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and activity, the constraints imposed by large-scale…
Density functional theory and its optimization algorithm are the main methods to calculate the properties in the field of materials. Although the calculation results are accurate, it costs a lot of time and money. In order to alleviate this…
Combining multiple degrees of freedom in strongly-correlated materials such as transition-metal oxides would lead to fascinating magnetic and magnetocaloric features. Herein, the strain effects are used to markedly tailor the magnetic and…
Multiscale simulation is a key research tool for the quest for new permanent magnets. Starting with first principles methods, a sequence of simulation methods can be applied to calculate the maximum possible coercive field and expected…
The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
The development of new materials is a core aspect of advancement in synthesis and application for industry. There is a vast number of possible chemical permutations of the basic elements that can be explored to synthesize materials that…
We show that the magnetic properties of high-entropy alloys (HEAs) can be captured by \textit{ab initio} calculations within the coherent potential approximation, where the atomic details of the high-entropy mixing are considered as an…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
Muon radiography is a fast growing field in applied scientific research. In recent years, many detector technologies and imaging techniques using the Coulomb scattering and absorption properties of cosmic-ray muons have been developed for…
The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…
Condense phase molecular systems organize in wide range of distinct molecular configurations, including amorphous melt and glass as well as crystals often exhibiting polymorphism, that originate from their intricate intra- and…